Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6464,-.184,-.7399;-1.2292,-.9372,-1.8501;-1.2565,1.1754,-.9395;-3.0567,-.1977,-.7076;-1.0692,-.7364,.4529;-1.031,-.0858,1.1828;1.89,1.3197,.9708;1.9003,.779,-1.1216;.4771,-1.4937,.575;-.7433,1.2206,2.4052;-1.0275,1.9656,1.8662;2.239,-.8665,-1.7231;1.4745,-1.0012,-2.292;.2329,1.2077,2.2984;1.9899,-1.3152,-.8842;1.637,1.6354,-.7212;.6721,1.619,-.7639;1.9478,1.0916,1.9271;2.0479,.1339,1.9279;1.3775,-1.8871,.6427;1.2376,-2.8386,.62; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 664.4399634770 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.128e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6464,-.184,-.7399;-1.2292,-.9372,-1.8501;-1.2565,1.1754,-.9395;-3.0567,-.1977,-.7076;-1.0692,-.7364,.4529;-1.031,-.0858,1.1828;1.89,1.3197,.9708;1.9003,.779,-1.1216;.4771,-1.4937,.575;-.7433,1.2206,2.4052;-1.0275,1.9656,1.8662;2.239,-.8665,-1.7231;1.4745,-1.0012,-2.292;.2329,1.2077,2.2984;1.9899,-1.3152,-.8842;1.637,1.6354,-.7212;.6721,1.619,-.7639;1.9478,1.0916,1.9271;2.0479,.1339,1.9279;1.3775,-1.8871,.6427;1.2376,-2.8386,.62; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1520 GEPOL Volume 1036.9378 GEPOL Surface-area 764.2512 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27720191 664.43996348 -1445.71716538 -2422.72145271 977.00428733 -0.11936461 -1557.82165962 776.54445771 2.00609462 45.999976449780 45.999976449780 91.999952899560 -49.195114447196 -4.183422843776 -53.378537290972 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1968 -681.0133 -680.8879 -530.0627 -529.9885 -529.9577 -529.9541 -529.9255 -529.3386 -191.3337 -34.9714 -33.7321 -33.5809 -30.3187 -30.1180 -29.9642 -29.7117 -29.5272 -29.0519 -16.7017 -15.9646 -15.7915 -15.7439 -15.6917 -15.6308 -15.2849 -14.5884 -14.4569 -13.0056 -12.7950 -12.5101 -12.4100 -12.2128 -12.1299 -12.0769 -11.9454 -11.4077 -11.3854 -10.9520 -10.5254 -9.9508 -9.8987 -9.8753 -9.8125 -9.7352 -9.3695 3.0416 4.3078 4.6966 5.5940 6.1412 6.6403 7.2809 7.9204 8.1067 8.5240 8.7751 9.1754 9.4971 9.6986 10.7401 13.4880 13.5192 13.9668 15.4954 22.4973 23.1507 23.7288 23.9156 24.3279 24.8773 25.4520 25.7261 26.0185 26.4025 26.6901 27.3314 27.4345 28.0347 28.2150 28.9506 29.1784 29.3518 30.3336 30.8356 30.9806 31.2705 31.8018 32.2211 32.3286 32.6887 32.9030 33.1035 33.1893 33.5857 34.1373 34.7494 34.7629 35.2493 35.4301 35.7110 35.7786 36.9064 37.3454 37.6355 38.0801 38.3345 38.8037 39.5183 41.8505 43.3029 45.0790 46.2988 46.9574 47.8048 48.1248 48.2593 48.3156 48.4014 48.5296 48.6955 48.7967 48.8964 48.9843 49.0814 49.2795 49.4001 49.4557 49.5967 49.6624 50.2129 50.4225 50.8581 51.7565 52.4622 52.7128 52.9797 53.5202 54.6216 55.0822 55.9297 57.4134 63.8837 66.3718 66.6904 68.1101 68.6359 68.7507 69.4250 70.0084 70.3187 72.0694 74.3274 74.5557 74.7602 74.8951 75.2026 76.2657 84.6248 87.2692 89.2434 89.4864 271.1557 688.0586 691.2634 692.5237 695.2962 696.1425 697.1950 890.2897 891.1200 898.4852 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.654304 -0.422545 -0.439684 -0.424330 -0.800780 0.467375 0.455847 0.450804 0.473131 -0.917189 0.455071 -0.915520 0.454120 0.454683 0.458584 -0.934026 0.457412 -0.920135 0.448188 -0.915617 0.460309 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3457 9.4225 9.4397 9.4243 8.8008 0.5326 0.5442 0.5492 0.5269 8.9172 0.5449 8.9155 0.5459 0.5453 0.5414 8.9340 0.5426 8.9201 0.5518 8.9156 0.5397 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6543 -0.4225 -0.4397 -0.4243 -0.8008 0.4674 0.4558 0.4508 0.4731 -0.9172 0.4551 -0.9155 0.4541 0.4547 0.4586 -0.9340 0.4574 -0.9201 0.4482 -0.9156 0.4603 3.7324 0.9665 0.9605 0.9646 1.8281 0.7986 0.8209 0.8249 0.8006 1.6194 0.7797 1.6262 0.7837 0.8217 0.8167 1.6087 0.8047 1.6198 0.7958 1.6381 0.7730 3.7324 0.9665 0.9605 0.9646 1.8281 0.7986 0.8209 0.8249 0.8006 1.6194 0.7797 1.6262 0.7837 0.8217 0.8167 1.6087 0.8047 1.6198 0.7958 1.6381 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9210 0.8364 0.9343 0.9766 0.6465 0.1488 0.1442 0.1621 0.6584 0.1554 0.6713 0.6420 0.7751 0.6620 0.7715 0.6612 0.1592 0.1549 0.7225 0.7647 0.7723 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008331615 -781.211577842178 16.77212 -15.73566 1.03647 0.12930 -1.07547 -0.94617 8.82841 -8.53585 0.29256 1.43356 3.64382 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.648,-.1835,-.7415;-1.231,-.9347,-1.8533;-1.2579,1.1764,-.9383;-3.0586,-.1973,-.7096;-1.0702,-.7376,.4505;-1.0343,-.0866,1.1803;1.8854,1.3235,.9723;1.901,.778,-1.1236;.4761,-1.4939,.5772;-.7391,1.2133,2.4034;-1.0359,1.9649,1.8803;2.2411,-.8668,-1.7209;1.4786,-1.0049,-2.2917;.2382,1.2185,2.2929;1.9902,-1.3134,-.8811;1.6376,1.6339,-.7221;.6725,1.6175,-.7646;1.9533,1.0905,1.9273;2.051,.1324,1.9233;1.3766,-1.8872,.6433;1.2368,-2.8388,.6218; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 664.3225813797 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.130e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.648,-.1835,-.7415;-1.231,-.9347,-1.8533;-1.2579,1.1764,-.9383;-3.0586,-.1973,-.7096;-1.0702,-.7376,.4505;-1.0343,-.0866,1.1803;1.8854,1.3235,.9723;1.901,.778,-1.1236;.4761,-1.4939,.5772;-.7391,1.2133,2.4034;-1.0359,1.9649,1.8803;2.2411,-.8668,-1.7209;1.4786,-1.0049,-2.2917;.2382,1.2185,2.2929;1.9902,-1.3134,-.8811;1.6376,1.6339,-.7221;.6725,1.6175,-.7646;1.9533,1.0905,1.9273;2.051,.1324,1.9233;1.3766,-1.8872,.6433;1.2368,-2.8388,.6218; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1517 GEPOL Volume 1036.9605 GEPOL Surface-area 764.3593 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27719972 664.32258138 -1445.59978110 -2422.50878075 976.90899965 -0.11943936 -1557.81711217 776.53991245 2.00610051 45.999970998751 45.999970998751 91.999941997502 -49.194499884569 -4.183390548962 -53.377890433531 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1943 -681.0121 -680.8884 -530.0638 -529.9897 -529.9624 -529.9599 -529.9252 -529.3378 -191.3343 -34.9684 -33.7298 -33.5792 -30.3178 -30.1155 -29.9623 -29.7090 -29.5255 -29.0492 -16.6974 -15.9664 -15.7911 -15.7338 -15.6913 -15.6282 -15.2831 -14.5864 -14.4535 -13.0087 -12.7950 -12.5110 -12.4049 -12.2171 -12.1288 -12.0740 -11.9434 -11.4057 -11.3843 -10.9512 -10.5242 -9.9511 -9.8967 -9.8784 -9.8123 -9.7363 -9.3674 3.0421 4.3069 4.6981 5.5896 6.1357 6.6400 7.2824 7.9128 8.1098 8.5077 8.7767 9.1828 9.4934 9.6986 10.7380 13.4860 13.5124 13.9582 15.4879 22.5053 23.1410 23.7160 23.9331 24.3384 24.8763 25.4394 25.7247 26.0225 26.4036 26.6894 27.3365 27.4406 28.0410 28.2162 28.9546 29.1623 29.3543 30.3340 30.8253 30.9931 31.2684 31.8088 32.2194 32.3281 32.6988 32.8998 33.1062 33.1982 33.5808 34.1330 34.7306 34.7520 35.2449 35.4301 35.7117 35.7682 36.9056 37.3363 37.6557 38.0755 38.3109 38.7851 39.4941 41.8366 43.3046 45.0734 46.2924 46.9562 47.8060 48.1265 48.2631 48.3175 48.4012 48.5324 48.6949 48.7977 48.8926 48.9883 49.0828 49.2582 49.3972 49.4521 49.5952 49.6598 50.2179 50.4181 50.8722 51.7614 52.4582 52.7206 52.9777 53.5036 54.6084 55.0716 55.9365 57.4178 63.8741 66.3633 66.6937 68.0940 68.6226 68.8066 69.4144 70.0242 70.3371 72.0637 74.2722 74.5046 74.8244 74.8305 75.2054 76.2677 84.6184 87.2602 89.2354 89.4824 271.1500 688.0560 691.2566 692.5196 695.2792 696.1470 697.2052 890.2827 891.1153 898.4784 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.654454 -0.422687 -0.439850 -0.424540 -0.801229 0.467862 0.455913 0.450871 0.473080 -0.917023 0.455169 -0.915597 0.454152 0.454584 0.458683 -0.934099 0.457404 -0.920231 0.448163 -0.915464 0.460385 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3455 9.4227 9.4399 9.4245 8.8012 0.5321 0.5441 0.5491 0.5269 8.9170 0.5448 8.9156 0.5458 0.5454 0.5413 8.9341 0.5426 8.9202 0.5518 8.9155 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6545 -0.4227 -0.4399 -0.4245 -0.8012 0.4679 0.4559 0.4509 0.4731 -0.9170 0.4552 -0.9156 0.4542 0.4546 0.4587 -0.9341 0.4574 -0.9202 0.4482 -0.9155 0.4604 3.7323 0.9664 0.9602 0.9644 1.8279 0.7981 0.8208 0.8249 0.8006 1.6197 0.7795 1.6262 0.7836 0.8216 0.8166 1.6087 0.8047 1.6196 0.7960 1.6384 0.7729 3.7323 0.9664 0.9602 0.9644 1.8279 0.7981 0.8208 0.8249 0.8006 1.6197 0.7795 1.6262 0.7836 0.8216 0.8166 1.6087 0.8047 1.6196 0.7960 1.6384 0.7729 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9211 0.8364 0.9340 0.9768 0.6459 0.1489 0.1444 0.1622 0.6581 0.1556 0.6710 0.6420 0.7752 0.6618 0.7716 0.6609 0.1594 0.1551 0.7225 0.7646 0.7723 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008326512 -781.211580606063 16.77249 -15.75433 1.01817 0.13551 -1.06142 -0.92590 8.84504 -8.54155 0.30348 1.40928 3.58210 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.648,-.1835,-.7415;-1.231,-.9347,-1.8533;-1.2579,1.1764,-.9383;-3.0586,-.1973,-.7096;-1.0702,-.7376,.4505;-1.0343,-.0866,1.1803;1.8854,1.3235,.9723;1.901,.778,-1.1236;.4761,-1.4939,.5772;-.7391,1.2133,2.4034;-1.0359,1.9649,1.8803;2.2411,-.8668,-1.7209;1.4786,-1.0049,-2.2917;.2382,1.2185,2.2929;1.9902,-1.3134,-.8811;1.6376,1.6339,-.7221;.6725,1.6175,-.7646;1.9533,1.0905,1.9273;2.051,.1324,1.9233;1.3766,-1.8872,.6433;1.2368,-2.8388,.6218; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 664.3225813797 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.130e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.648,-.1835,-.7415;-1.231,-.9347,-1.8533;-1.2579,1.1764,-.9383;-3.0586,-.1973,-.7096;-1.0702,-.7376,.4505;-1.0343,-.0866,1.1803;1.8854,1.3235,.9723;1.901,.778,-1.1236;.4761,-1.4939,.5772;-.7391,1.2133,2.4034;-1.0359,1.9649,1.8803;2.2411,-.8668,-1.7209;1.4786,-1.0049,-2.2917;.2382,1.2185,2.2929;1.9902,-1.3134,-.8811;1.6376,1.6339,-.7221;.6725,1.6175,-.7646;1.9533,1.0905,1.9273;2.051,.1324,1.9233;1.3766,-1.8872,.6433;1.2368,-2.8388,.6218; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1517 GEPOL Volume 1036.9605 GEPOL Surface-area 764.3593 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27717787 664.32258138 -1445.59975925 -2422.50751426 976.90775500 -0.11943878 -1557.81572000 776.53854213 2.00610225 45.999970998158 45.999970998158 91.999941996316 -49.194460582533 -4.183389209895 -53.377849792429 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.1931 -681.0119 -680.8886 -530.0658 -529.9883 -529.9585 -529.9526 -529.9253 -529.3373 -191.3345 -34.9683 -33.7295 -33.5792 -30.3174 -30.1146 -29.9617 -29.7079 -29.5251 -29.0489 -16.6973 -15.9666 -15.7910 -15.7330 -15.6893 -15.6280 -15.2829 -14.5863 -14.4534 -13.0084 -12.7946 -12.5106 -12.4042 -12.2164 -12.1282 -12.0739 -11.9429 -11.4054 -11.3842 -10.9511 -10.5238 -9.9513 -9.8962 -9.8777 -9.8116 -9.7345 -9.3672 3.0423 4.3073 4.6982 5.5898 6.1358 6.6404 7.2825 7.9130 8.1099 8.5081 8.7771 9.1832 9.4935 9.6990 10.7381 13.4860 13.5124 13.9581 15.4878 22.5056 23.1412 23.7161 23.9331 24.3392 24.8765 25.4403 25.7249 26.0226 26.4039 26.6897 27.3367 27.4411 28.0413 28.2168 28.9548 29.1626 29.3547 30.3342 30.8260 30.9934 31.2691 31.8089 32.2199 32.3283 32.6992 32.9000 33.1064 33.1984 33.5808 34.1332 34.7308 34.7521 35.2450 35.4303 35.7119 35.7686 36.9057 37.3365 37.6559 38.0755 38.3112 38.7852 39.4944 41.8371 43.3048 45.0735 46.2925 46.9563 47.8064 48.1269 48.2640 48.3185 48.4019 48.5325 48.6952 48.7979 48.8930 48.9886 49.0829 49.2595 49.3976 49.4526 49.5955 49.6600 50.2184 50.4182 50.8725 51.7616 52.4584 52.7210 52.9779 53.5038 54.6087 55.0717 55.9376 57.4183 63.8741 66.3633 66.6938 68.0944 68.6232 68.8080 69.4142 70.0242 70.3373 72.0636 74.2729 74.5052 74.8245 74.8311 75.2060 76.2676 84.6184 87.2602 89.2355 89.4823 271.1499 688.0579 691.2590 692.5213 695.2811 696.1476 697.2063 890.2834 891.1152 898.4788 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.654437 -0.422684 -0.439839 -0.424541 -0.801230 0.467853 0.455904 0.450872 0.473088 -0.916902 0.455131 -0.915579 0.454145 0.454521 0.458680 -0.934102 0.457401 -0.920215 0.448154 -0.915491 0.460397 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3456 9.4227 9.4398 9.4245 8.8012 0.5321 0.5441 0.5491 0.5269 8.9169 0.5449 8.9156 0.5459 0.5455 0.5413 8.9341 0.5426 8.9202 0.5518 8.9155 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6544 -0.4227 -0.4398 -0.4245 -0.8012 0.4679 0.4559 0.4509 0.4731 -0.9169 0.4551 -0.9156 0.4541 0.4545 0.4587 -0.9341 0.4574 -0.9202 0.4482 -0.9155 0.4604 3.7323 0.9664 0.9602 0.9644 1.8279 0.7981 0.8208 0.8249 0.8006 1.6198 0.7795 1.6263 0.7836 0.8216 0.8166 1.6087 0.8047 1.6196 0.7960 1.6384 0.7729 3.7323 0.9664 0.9602 0.9644 1.8279 0.7981 0.8208 0.8249 0.8006 1.6198 0.7795 1.6263 0.7836 0.8216 0.8166 1.6087 0.8047 1.6196 0.7960 1.6384 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9211 0.8364 0.9340 0.9768 0.6459 0.1489 0.1444 0.1622 0.6581 0.1556 0.6710 0.6420 0.7752 0.6618 0.7716 0.6609 0.1594 0.1551 0.7225 0.7646 0.7722 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008326512 -781.211558759879 16.77249 -15.75428 1.01822 0.13551 -1.06154 -0.92603 8.84504 -8.54155 0.30349 1.40940 3.58241